N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide

C17H23FN4O3S — CID 44560280

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H23FN4O3S/c1-17(2,12-21-26(24,25)15-6-4-3-5-7-15)20-10-16(23)22-11-13(18)8-14(22)9-19/h3-7,13-14,20-21H,8,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyYTWYAQLLBQVJFF-KBPBESRZSA-N
MW382.46 g/mol
LogP0.80
Rot. Bonds7

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide (PubChem CID 44560280) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide
PubChem CID44560280
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H23FN4O3S/c1-17(2,12-21-26(24,25)15-6-4-3-5-7-15)20-10-16(23)22-11-13(18)8-14(22)9-19/h3-7,13-14,20-21H,8,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyYTWYAQLLBQVJFF-KBPBESRZSA-N
XLogP0.80
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide (CID 44560280) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide is CC(C)(CNS(=O)(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide?
The InChIKey is YTWYAQLLBQVJFF-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-17(2,12-21-26(24,25)15-6-4-3-5-7-15)20-10-16(23)22-11-13(18)8-14(22)9-19/h3-7,13-14,20-21H,8,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide has a molecular weight of 382.46 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 44560280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).